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Information card for entry 1505966
Preview
Coordinates | 1505966.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H25 N O3 |
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Calculated formula | C25 H25 N O3 |
SMILES | COc1cccc2c1[C@@]1([C@H](C2)N(Cc2ccccc2)OC1)c1cccc(c1)OC.COc1cccc2c1[C@]1([C@@H](C2)N(Cc2ccccc2)OC1)c1cccc(c1)OC |
Title of publication | Formal total synthesis of the cytotoxic marine ascidian alkaloid haouamine A. |
Authors of publication | Jeong, Jeannie H.; Weinreb, Steven M. |
Journal of publication | Organic letters |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 11 |
Pages of publication | 2309 - 2312 |
a | 7.6288 ± 0.0013 Å |
b | 27.022 ± 0.005 Å |
c | 10.6632 ± 0.0018 Å |
α | 90° |
β | 108.022 ± 0.003° |
γ | 90° |
Cell volume | 2090.3 ± 0.6 Å3 |
Cell temperature | 98 ± 2 K |
Ambient diffraction temperature | 98 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0938 |
Residual factor for significantly intense reflections | 0.0632 |
Weighted residual factors for significantly intense reflections | 0.1288 |
Weighted residual factors for all reflections included in the refinement | 0.1398 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505966.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505966.cif |
47890 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505966 via cif-deposit CGI script. |
1505966.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.